USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 336 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 HIS : no HD1:sc= -9.76! C(o=-13!,f=-17!) USER MOD Set 1.2: A 36 TYR OH : rot 130:sc= -3.41! USER MOD Set 2.1: A 32 CYS SG : rot -108:sc= 0.0574! USER MOD Set 2.2: A 41 CYS SG : rot -121:sc= -5.76! USER MOD Set 3.1: A 6 CYS SG : rot 138:sc= -1.56! USER MOD Set 3.2: A 14 CYS SG : rot -153:sc= -1.41! USER MOD Set 3.3: A 19 CYS SG : rot 42:sc= -7.78! USER MOD Set 3.4: A 28 ASN : amide:sc= 0.0595 X(o=-9.5,f=-9.4) USER MOD Set 3.5: A 30 CYS SG : rot -136:sc= 1.19! USER MOD Single : A 1 VAL N :NH3+ -135:sc= -0.0933 (180deg=-0.854) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 113:sc= -0.138 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 14:sc= 0.589 USER MOD Single : A 10 MET CE :methyl -103:sc= 0 (180deg=-0.578) USER MOD Single : A 11 ASN : amide:sc= -1.69! C(o=-1.7!,f=-5.4!) USER MOD Single : A 13 TYR OH : rot -106:sc= 0.489 USER MOD Single : A 18 GLN : amide:sc= -0.0539 K(o=-0.054,f=-0.71) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 43:sc= 0.929 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -45:sc= 0.536 USER MOD Single : A 43 HIS :FLIP no HE2:sc= -13.2! C(o=-15!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.670 17.025 -6.551 1.00 0.00 N ATOM 2 CA VAL A 1 -5.979 15.827 -5.994 1.00 0.00 C ATOM 3 C VAL A 1 -6.441 15.572 -4.556 1.00 0.00 C ATOM 4 O VAL A 1 -6.943 16.455 -3.888 1.00 0.00 O ATOM 5 CB VAL A 1 -4.492 16.177 -6.026 1.00 0.00 C ATOM 6 CG1 VAL A 1 -3.694 15.091 -5.301 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.021 16.268 -7.479 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.001 16.818 -7.515 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.483 17.267 -5.950 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.008 17.827 -6.577 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.196 14.923 -6.562 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.335 17.135 -5.530 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.634 15.342 -5.325 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.028 15.024 -4.266 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.851 14.133 -5.796 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.960 16.518 -7.503 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -4.179 15.310 -7.974 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.587 17.042 -7.997 1.00 0.00 H new ATOM 19 N SER A 2 -6.277 14.370 -4.075 1.00 0.00 N ATOM 20 CA SER A 2 -6.706 14.059 -2.681 1.00 0.00 C ATOM 21 C SER A 2 -5.904 12.875 -2.135 1.00 0.00 C ATOM 22 O SER A 2 -6.437 11.998 -1.485 1.00 0.00 O ATOM 23 CB SER A 2 -8.186 13.699 -2.793 1.00 0.00 C ATOM 24 OG SER A 2 -8.422 13.061 -4.042 1.00 0.00 O ATOM 0 H SER A 2 -5.865 13.590 -4.586 1.00 0.00 H new ATOM 0 HA SER A 2 -6.542 14.895 -2.001 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.474 13.039 -1.975 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.798 14.597 -2.709 1.00 0.00 H new ATOM 0 HG SER A 2 -9.371 12.827 -4.116 1.00 0.00 H new ATOM 30 N ILE A 3 -4.627 12.843 -2.400 1.00 0.00 N ATOM 31 CA ILE A 3 -3.790 11.715 -1.902 1.00 0.00 C ATOM 32 C ILE A 3 -2.324 12.144 -1.792 1.00 0.00 C ATOM 33 O ILE A 3 -1.926 13.171 -2.304 1.00 0.00 O ATOM 34 CB ILE A 3 -3.953 10.617 -2.949 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.448 9.293 -2.375 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.147 10.971 -4.200 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.535 8.225 -2.521 1.00 0.00 C ATOM 0 H ILE A 3 -4.127 13.549 -2.940 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.092 11.383 -0.909 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.006 10.524 -3.215 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.543 8.980 -2.896 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.184 9.417 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.267 10.184 -4.945 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.506 11.915 -4.609 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.093 11.066 -3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.175 7.281 -2.112 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.428 8.538 -1.980 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.777 8.094 -3.576 1.00 0.00 H new ATOM 49 N THR A 4 -1.521 11.363 -1.124 1.00 0.00 N ATOM 50 CA THR A 4 -0.082 11.721 -0.974 1.00 0.00 C ATOM 51 C THR A 4 0.771 10.451 -0.882 1.00 0.00 C ATOM 52 O THR A 4 0.259 9.353 -0.790 1.00 0.00 O ATOM 53 CB THR A 4 -0.013 12.508 0.334 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.199 13.278 0.485 1.00 0.00 O ATOM 55 CG2 THR A 4 1.201 13.437 0.313 1.00 0.00 C ATOM 0 H THR A 4 -1.799 10.491 -0.675 1.00 0.00 H new ATOM 0 HA THR A 4 0.295 12.296 -1.820 1.00 0.00 H new ATOM 0 HB THR A 4 0.080 11.814 1.169 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.720 12.931 1.239 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.247 13.997 1.247 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.110 12.846 0.199 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.113 14.132 -0.522 1.00 0.00 H new ATOM 63 N LYS A 5 2.068 10.593 -0.904 1.00 0.00 N ATOM 64 CA LYS A 5 2.951 9.392 -0.817 1.00 0.00 C ATOM 65 C LYS A 5 3.740 9.409 0.495 1.00 0.00 C ATOM 66 O LYS A 5 3.668 10.349 1.262 1.00 0.00 O ATOM 67 CB LYS A 5 3.899 9.508 -2.012 1.00 0.00 C ATOM 68 CG LYS A 5 3.249 8.876 -3.244 1.00 0.00 C ATOM 69 CD LYS A 5 2.712 9.977 -4.160 1.00 0.00 C ATOM 70 CE LYS A 5 1.226 9.735 -4.436 1.00 0.00 C ATOM 71 NZ LYS A 5 0.816 10.850 -5.332 1.00 0.00 N ATOM 0 H LYS A 5 2.555 11.486 -0.978 1.00 0.00 H new ATOM 0 HA LYS A 5 2.383 8.462 -0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.129 10.556 -2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.843 9.010 -1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.977 8.266 -3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.439 8.213 -2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.852 10.952 -3.694 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.269 9.989 -5.097 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.065 8.767 -4.911 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.647 9.737 -3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.193 10.754 -5.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.975 11.758 -4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.379 10.818 -6.206 1.00 0.00 H new ATOM 85 N CYS A 6 4.492 8.376 0.758 1.00 0.00 N ATOM 86 CA CYS A 6 5.286 8.331 2.020 1.00 0.00 C ATOM 87 C CYS A 6 6.784 8.290 1.703 1.00 0.00 C ATOM 88 O CYS A 6 7.184 8.239 0.558 1.00 0.00 O ATOM 89 CB CYS A 6 4.851 7.039 2.711 1.00 0.00 C ATOM 90 SG CYS A 6 3.105 7.160 3.175 1.00 0.00 S ATOM 0 H CYS A 6 4.592 7.560 0.154 1.00 0.00 H new ATOM 0 HA CYS A 6 5.118 9.208 2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.003 6.189 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.462 6.864 3.596 1.00 0.00 H new ATOM 0 HG CYS A 6 2.508 6.034 2.917 1.00 0.00 H new ATOM 95 N SER A 7 7.618 8.316 2.710 1.00 0.00 N ATOM 96 CA SER A 7 9.090 8.281 2.461 1.00 0.00 C ATOM 97 C SER A 7 9.832 7.733 3.683 1.00 0.00 C ATOM 98 O SER A 7 11.027 7.902 3.823 1.00 0.00 O ATOM 99 CB SER A 7 9.476 9.735 2.218 1.00 0.00 C ATOM 100 OG SER A 7 10.599 9.786 1.348 1.00 0.00 O ATOM 0 H SER A 7 7.344 8.360 3.692 1.00 0.00 H new ATOM 0 HA SER A 7 9.348 7.635 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.638 10.277 1.780 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.712 10.223 3.164 1.00 0.00 H new ATOM 0 HG SER A 7 10.848 10.721 1.189 1.00 0.00 H new ATOM 106 N SER A 8 9.135 7.079 4.568 1.00 0.00 N ATOM 107 CA SER A 8 9.801 6.520 5.781 1.00 0.00 C ATOM 108 C SER A 8 9.048 5.283 6.276 1.00 0.00 C ATOM 109 O SER A 8 9.524 4.171 6.169 1.00 0.00 O ATOM 110 CB SER A 8 9.739 7.638 6.820 1.00 0.00 C ATOM 111 OG SER A 8 10.724 8.616 6.516 1.00 0.00 O ATOM 0 H SER A 8 8.132 6.906 4.506 1.00 0.00 H new ATOM 0 HA SER A 8 10.826 6.208 5.581 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.748 8.092 6.824 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.908 7.233 7.818 1.00 0.00 H new ATOM 0 HG SER A 8 11.065 8.466 5.610 1.00 0.00 H new ATOM 117 N ASP A 9 7.872 5.466 6.815 1.00 0.00 N ATOM 118 CA ASP A 9 7.090 4.299 7.312 1.00 0.00 C ATOM 119 C ASP A 9 6.382 3.591 6.150 1.00 0.00 C ATOM 120 O ASP A 9 5.514 2.766 6.354 1.00 0.00 O ATOM 121 CB ASP A 9 6.066 4.890 8.281 1.00 0.00 C ATOM 122 CG ASP A 9 6.776 5.346 9.557 1.00 0.00 C ATOM 123 OD1 ASP A 9 7.919 5.763 9.460 1.00 0.00 O ATOM 124 OD2 ASP A 9 6.165 5.272 10.611 1.00 0.00 O ATOM 0 H ASP A 9 7.420 6.373 6.932 1.00 0.00 H new ATOM 0 HA ASP A 9 7.727 3.556 7.792 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.554 5.732 7.816 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.305 4.147 8.521 1.00 0.00 H new ATOM 129 N MET A 10 6.743 3.905 4.933 1.00 0.00 N ATOM 130 CA MET A 10 6.090 3.253 3.772 1.00 0.00 C ATOM 131 C MET A 10 6.672 1.852 3.556 1.00 0.00 C ATOM 132 O MET A 10 6.015 0.969 3.042 1.00 0.00 O ATOM 133 CB MET A 10 6.426 4.168 2.598 1.00 0.00 C ATOM 134 CG MET A 10 7.880 3.954 2.169 1.00 0.00 C ATOM 135 SD MET A 10 8.218 4.920 0.676 1.00 0.00 S ATOM 136 CE MET A 10 7.583 3.721 -0.521 1.00 0.00 C ATOM 0 H MET A 10 7.464 4.587 4.698 1.00 0.00 H new ATOM 0 HA MET A 10 5.016 3.124 3.904 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.757 3.962 1.762 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.271 5.209 2.881 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.555 4.255 2.970 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.062 2.896 1.980 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.417 3.207 -0.998 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.954 2.993 -0.008 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.995 4.239 -1.278 1.00 0.00 H new ATOM 146 N ASN A 11 7.899 1.642 3.946 1.00 0.00 N ATOM 147 CA ASN A 11 8.519 0.298 3.765 1.00 0.00 C ATOM 148 C ASN A 11 8.493 -0.478 5.085 1.00 0.00 C ATOM 149 O ASN A 11 9.468 -1.088 5.476 1.00 0.00 O ATOM 150 CB ASN A 11 9.960 0.581 3.336 1.00 0.00 C ATOM 151 CG ASN A 11 10.638 1.475 4.374 1.00 0.00 C ATOM 152 OD1 ASN A 11 10.358 1.378 5.552 1.00 0.00 O ATOM 153 ND2 ASN A 11 11.526 2.349 3.985 1.00 0.00 N ATOM 0 H ASN A 11 8.499 2.342 4.382 1.00 0.00 H new ATOM 0 HA ASN A 11 7.987 -0.307 3.031 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.510 -0.355 3.232 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.971 1.067 2.360 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.984 2.950 4.670 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.762 2.431 2.996 1.00 0.00 H new ATOM 160 N GLY A 12 7.385 -0.459 5.774 1.00 0.00 N ATOM 161 CA GLY A 12 7.297 -1.197 7.066 1.00 0.00 C ATOM 162 C GLY A 12 6.052 -2.085 7.067 1.00 0.00 C ATOM 163 O GLY A 12 6.073 -3.199 7.553 1.00 0.00 O ATOM 0 H GLY A 12 6.537 0.036 5.498 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.190 -1.805 7.210 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.254 -0.492 7.896 1.00 0.00 H new ATOM 167 N TYR A 13 4.965 -1.603 6.527 1.00 0.00 N ATOM 168 CA TYR A 13 3.721 -2.422 6.500 1.00 0.00 C ATOM 169 C TYR A 13 3.613 -3.186 5.176 1.00 0.00 C ATOM 170 O TYR A 13 3.659 -4.399 5.143 1.00 0.00 O ATOM 171 CB TYR A 13 2.579 -1.413 6.634 1.00 0.00 C ATOM 172 CG TYR A 13 1.271 -2.089 6.303 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.783 -3.106 7.131 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.546 -1.700 5.170 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.429 -3.735 6.826 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.666 -2.329 4.865 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.154 -3.346 5.692 1.00 0.00 C ATOM 178 OH TYR A 13 -2.349 -3.968 5.391 1.00 0.00 O ATOM 0 H TYR A 13 4.886 -0.678 6.104 1.00 0.00 H new ATOM 0 HA TYR A 13 3.702 -3.167 7.295 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.548 -1.014 7.648 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.744 -0.569 5.964 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.342 -3.405 8.005 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.922 -0.914 4.532 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.806 -4.520 7.465 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.225 -2.029 3.991 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.223 -4.564 4.623 1.00 0.00 H new ATOM 188 N CYS A 14 3.471 -2.485 4.083 1.00 0.00 N ATOM 189 CA CYS A 14 3.361 -3.175 2.765 1.00 0.00 C ATOM 190 C CYS A 14 4.747 -3.336 2.133 1.00 0.00 C ATOM 191 O CYS A 14 5.438 -2.369 1.872 1.00 0.00 O ATOM 192 CB CYS A 14 2.477 -2.263 1.908 1.00 0.00 C ATOM 193 SG CYS A 14 3.218 -0.613 1.805 1.00 0.00 S ATOM 0 H CYS A 14 3.426 -1.467 4.046 1.00 0.00 H new ATOM 0 HA CYS A 14 2.939 -4.176 2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.364 -2.684 0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.479 -2.197 2.341 1.00 0.00 H new ATOM 0 HG CYS A 14 2.286 0.269 1.598 1.00 0.00 H new ATOM 198 N LEU A 15 5.162 -4.551 1.887 1.00 0.00 N ATOM 199 CA LEU A 15 6.506 -4.771 1.276 1.00 0.00 C ATOM 200 C LEU A 15 6.408 -4.724 -0.252 1.00 0.00 C ATOM 201 O LEU A 15 7.259 -4.170 -0.921 1.00 0.00 O ATOM 202 CB LEU A 15 6.940 -6.168 1.736 1.00 0.00 C ATOM 203 CG LEU A 15 6.901 -6.261 3.265 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.744 -7.453 3.724 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.467 -4.976 3.881 1.00 0.00 C ATOM 0 H LEU A 15 4.630 -5.399 2.082 1.00 0.00 H new ATOM 0 HA LEU A 15 7.219 -4.004 1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.283 -6.922 1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.947 -6.380 1.378 1.00 0.00 H new ATOM 0 HG LEU A 15 5.868 -6.392 3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.717 -7.520 4.812 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.342 -8.370 3.294 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.774 -7.319 3.394 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.436 -5.049 4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.498 -4.840 3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.869 -4.124 3.558 1.00 0.00 H new ATOM 217 N HIS A 16 5.382 -5.305 -0.811 1.00 0.00 N ATOM 218 CA HIS A 16 5.239 -5.296 -2.298 1.00 0.00 C ATOM 219 C HIS A 16 4.022 -4.462 -2.704 1.00 0.00 C ATOM 220 O HIS A 16 2.929 -4.972 -2.852 1.00 0.00 O ATOM 221 CB HIS A 16 5.037 -6.761 -2.697 1.00 0.00 C ATOM 222 CG HIS A 16 5.953 -7.636 -1.889 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.716 -7.908 -0.553 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.114 -8.297 -2.206 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.710 -8.698 -0.115 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.592 -8.967 -1.083 1.00 0.00 N ATOM 0 H HIS A 16 4.637 -5.785 -0.306 1.00 0.00 H new ATOM 0 HA HIS A 16 6.109 -4.859 -2.789 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.000 -7.053 -2.532 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.239 -6.890 -3.760 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.585 -8.297 -3.178 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.787 -9.070 0.896 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.433 -9.539 -1.014 1.00 0.00 H new ATOM 234 N GLY A 17 4.204 -3.184 -2.883 1.00 0.00 N ATOM 235 CA GLY A 17 3.059 -2.319 -3.279 1.00 0.00 C ATOM 236 C GLY A 17 3.503 -0.856 -3.272 1.00 0.00 C ATOM 237 O GLY A 17 4.677 -0.555 -3.179 1.00 0.00 O ATOM 0 H GLY A 17 5.096 -2.701 -2.772 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.704 -2.598 -4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.226 -2.461 -2.590 1.00 0.00 H new ATOM 241 N GLN A 18 2.576 0.055 -3.368 1.00 0.00 N ATOM 242 CA GLN A 18 2.950 1.499 -3.364 1.00 0.00 C ATOM 243 C GLN A 18 2.339 2.196 -2.146 1.00 0.00 C ATOM 244 O GLN A 18 1.180 2.011 -1.830 1.00 0.00 O ATOM 245 CB GLN A 18 2.361 2.064 -4.658 1.00 0.00 C ATOM 246 CG GLN A 18 3.194 1.590 -5.851 1.00 0.00 C ATOM 247 CD GLN A 18 2.399 1.793 -7.141 1.00 0.00 C ATOM 248 OE1 GLN A 18 1.230 1.467 -7.206 1.00 0.00 O ATOM 249 NE2 GLN A 18 2.987 2.321 -8.179 1.00 0.00 N ATOM 0 H GLN A 18 1.577 -0.136 -3.449 1.00 0.00 H new ATOM 0 HA GLN A 18 4.028 1.648 -3.309 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.327 1.738 -4.771 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.350 3.153 -4.619 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.131 2.145 -5.897 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.453 0.538 -5.732 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.968 2.595 -8.125 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.466 2.460 -9.045 1.00 0.00 H new ATOM 258 N CYS A 19 3.108 2.998 -1.460 1.00 0.00 N ATOM 259 CA CYS A 19 2.564 3.705 -0.265 1.00 0.00 C ATOM 260 C CYS A 19 1.752 4.924 -0.705 1.00 0.00 C ATOM 261 O CYS A 19 2.056 5.559 -1.696 1.00 0.00 O ATOM 262 CB CYS A 19 3.792 4.139 0.535 1.00 0.00 C ATOM 263 SG CYS A 19 3.341 4.322 2.278 1.00 0.00 S ATOM 0 H CYS A 19 4.086 3.194 -1.674 1.00 0.00 H new ATOM 0 HA CYS A 19 1.900 3.073 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.588 3.401 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.178 5.082 0.147 1.00 0.00 H new ATOM 0 HG CYS A 19 2.572 3.336 2.633 1.00 0.00 H new ATOM 268 N ILE A 20 0.721 5.257 0.019 1.00 0.00 N ATOM 269 CA ILE A 20 -0.109 6.438 -0.366 1.00 0.00 C ATOM 270 C ILE A 20 -0.765 7.040 0.879 1.00 0.00 C ATOM 271 O ILE A 20 -0.540 6.596 1.987 1.00 0.00 O ATOM 272 CB ILE A 20 -1.185 5.910 -1.330 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.694 4.649 -2.055 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.503 6.985 -2.368 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.806 4.114 -2.959 1.00 0.00 C ATOM 0 H ILE A 20 0.415 4.766 0.859 1.00 0.00 H new ATOM 0 HA ILE A 20 0.493 7.217 -0.833 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.076 5.662 -0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.192 4.879 -2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.404 3.889 -1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.265 6.615 -3.053 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.871 7.879 -1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.600 7.229 -2.927 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.457 3.219 -3.474 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.679 3.868 -2.355 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.075 4.873 -3.693 1.00 0.00 H new ATOM 287 N TYR A 21 -1.579 8.047 0.708 1.00 0.00 N ATOM 288 CA TYR A 21 -2.249 8.670 1.884 1.00 0.00 C ATOM 289 C TYR A 21 -3.628 9.195 1.482 1.00 0.00 C ATOM 290 O TYR A 21 -3.751 10.066 0.645 1.00 0.00 O ATOM 291 CB TYR A 21 -1.337 9.825 2.295 1.00 0.00 C ATOM 292 CG TYR A 21 -2.037 10.677 3.326 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.944 11.663 2.918 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.781 10.481 4.689 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.595 12.453 3.874 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.432 11.272 5.643 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.339 12.257 5.236 1.00 0.00 C ATOM 298 OH TYR A 21 -3.981 13.036 6.178 1.00 0.00 O ATOM 0 H TYR A 21 -1.808 8.464 -0.194 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.400 7.962 2.699 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.403 9.438 2.701 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.080 10.427 1.424 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.141 11.814 1.867 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.082 9.720 5.004 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.295 13.214 3.560 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.234 11.122 6.694 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.691 12.770 7.075 1.00 0.00 H new ATOM 308 N LEU A 22 -4.669 8.674 2.070 1.00 0.00 N ATOM 309 CA LEU A 22 -6.038 9.150 1.710 1.00 0.00 C ATOM 310 C LEU A 22 -6.346 10.467 2.429 1.00 0.00 C ATOM 311 O LEU A 22 -6.168 10.589 3.626 1.00 0.00 O ATOM 312 CB LEU A 22 -6.990 8.047 2.178 1.00 0.00 C ATOM 313 CG LEU A 22 -7.529 7.290 0.964 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.498 8.188 0.193 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.367 6.894 0.051 1.00 0.00 C ATOM 0 H LEU A 22 -4.634 7.943 2.781 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.136 9.339 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.469 7.361 2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.814 8.480 2.745 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.050 6.393 1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.883 7.649 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.327 8.471 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.976 9.085 -0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.752 6.354 -0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.845 7.791 -0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.675 6.255 0.599 1.00 0.00 H new ATOM 327 N VAL A 23 -6.805 11.455 1.708 1.00 0.00 N ATOM 328 CA VAL A 23 -7.122 12.763 2.353 1.00 0.00 C ATOM 329 C VAL A 23 -8.574 12.773 2.840 1.00 0.00 C ATOM 330 O VAL A 23 -8.917 13.468 3.776 1.00 0.00 O ATOM 331 CB VAL A 23 -6.908 13.814 1.267 1.00 0.00 C ATOM 332 CG1 VAL A 23 -7.996 13.680 0.201 1.00 0.00 C ATOM 333 CG2 VAL A 23 -6.976 15.206 1.897 1.00 0.00 C ATOM 0 H VAL A 23 -6.974 11.414 0.703 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.494 12.954 3.223 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.933 13.668 0.803 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.841 14.431 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.949 12.686 -0.244 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.974 13.827 0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.824 15.962 1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.953 15.349 2.358 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.199 15.300 2.656 1.00 0.00 H new ATOM 343 N ASP A 24 -9.426 11.995 2.228 1.00 0.00 N ATOM 344 CA ASP A 24 -10.846 11.953 2.682 1.00 0.00 C ATOM 345 C ASP A 24 -10.934 11.081 3.936 1.00 0.00 C ATOM 346 O ASP A 24 -11.911 11.092 4.657 1.00 0.00 O ATOM 347 CB ASP A 24 -11.620 11.319 1.525 1.00 0.00 C ATOM 348 CG ASP A 24 -13.121 11.517 1.746 1.00 0.00 C ATOM 349 OD1 ASP A 24 -13.620 12.567 1.375 1.00 0.00 O ATOM 350 OD2 ASP A 24 -13.744 10.617 2.282 1.00 0.00 O ATOM 0 H ASP A 24 -9.202 11.390 1.438 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.246 12.936 2.930 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.318 11.771 0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.389 10.256 1.458 1.00 0.00 H new ATOM 355 N MET A 25 -9.892 10.342 4.201 1.00 0.00 N ATOM 356 CA MET A 25 -9.851 9.472 5.404 1.00 0.00 C ATOM 357 C MET A 25 -8.401 9.392 5.880 1.00 0.00 C ATOM 358 O MET A 25 -7.766 8.361 5.794 1.00 0.00 O ATOM 359 CB MET A 25 -10.350 8.106 4.932 1.00 0.00 C ATOM 360 CG MET A 25 -11.704 7.805 5.578 1.00 0.00 C ATOM 361 SD MET A 25 -11.456 7.343 7.310 1.00 0.00 S ATOM 362 CE MET A 25 -12.989 8.056 7.956 1.00 0.00 C ATOM 0 H MET A 25 -9.053 10.306 3.622 1.00 0.00 H new ATOM 0 HA MET A 25 -10.460 9.840 6.230 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.443 8.097 3.846 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.629 7.332 5.197 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.352 8.679 5.513 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.203 6.997 5.043 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.046 7.884 9.031 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.003 9.128 7.759 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.843 7.586 7.468 1.00 0.00 H new ATOM 372 N SER A 26 -7.877 10.500 6.346 1.00 0.00 N ATOM 373 CA SER A 26 -6.454 10.559 6.809 1.00 0.00 C ATOM 374 C SER A 26 -5.975 9.208 7.341 1.00 0.00 C ATOM 375 O SER A 26 -6.075 8.911 8.515 1.00 0.00 O ATOM 376 CB SER A 26 -6.449 11.608 7.919 1.00 0.00 C ATOM 377 OG SER A 26 -7.322 11.195 8.963 1.00 0.00 O ATOM 0 H SER A 26 -8.384 11.381 6.426 1.00 0.00 H new ATOM 0 HA SER A 26 -5.778 10.811 5.992 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.438 11.739 8.306 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.767 12.573 7.524 1.00 0.00 H new ATOM 0 HG SER A 26 -7.198 10.238 9.134 1.00 0.00 H new ATOM 383 N GLN A 27 -5.448 8.393 6.470 1.00 0.00 N ATOM 384 CA GLN A 27 -4.943 7.057 6.888 1.00 0.00 C ATOM 385 C GLN A 27 -3.902 6.571 5.877 1.00 0.00 C ATOM 386 O GLN A 27 -4.012 6.825 4.693 1.00 0.00 O ATOM 387 CB GLN A 27 -6.171 6.147 6.879 1.00 0.00 C ATOM 388 CG GLN A 27 -5.718 4.688 6.905 1.00 0.00 C ATOM 389 CD GLN A 27 -6.357 3.976 8.099 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.037 4.264 9.235 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.254 3.051 7.889 1.00 0.00 N ATOM 0 H GLN A 27 -5.345 8.599 5.476 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.465 7.073 7.867 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.802 6.359 7.742 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.773 6.337 5.990 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.002 4.191 5.977 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.632 4.635 6.975 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.523 2.809 6.935 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.686 2.571 8.678 1.00 0.00 H new ATOM 400 N ASN A 28 -2.890 5.887 6.329 1.00 0.00 N ATOM 401 CA ASN A 28 -1.845 5.400 5.384 1.00 0.00 C ATOM 402 C ASN A 28 -2.449 4.418 4.379 1.00 0.00 C ATOM 403 O ASN A 28 -2.780 3.297 4.713 1.00 0.00 O ATOM 404 CB ASN A 28 -0.808 4.702 6.265 1.00 0.00 C ATOM 405 CG ASN A 28 0.123 3.862 5.387 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.523 4.291 4.324 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.486 2.676 5.791 1.00 0.00 N ATOM 0 H ASN A 28 -2.740 5.644 7.308 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.406 6.211 4.803 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.232 5.441 6.822 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.306 4.067 6.998 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.106 2.108 5.214 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.150 2.316 6.684 1.00 0.00 H new ATOM 414 N TYR A 29 -2.591 4.829 3.149 1.00 0.00 N ATOM 415 CA TYR A 29 -3.168 3.918 2.119 1.00 0.00 C ATOM 416 C TYR A 29 -2.046 3.196 1.371 1.00 0.00 C ATOM 417 O TYR A 29 -1.360 3.777 0.554 1.00 0.00 O ATOM 418 CB TYR A 29 -3.942 4.832 1.172 1.00 0.00 C ATOM 419 CG TYR A 29 -4.676 3.992 0.152 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.957 3.252 -0.798 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.075 3.949 0.159 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.640 2.471 -1.739 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.757 3.167 -0.782 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.039 2.428 -1.730 1.00 0.00 C ATOM 425 OH TYR A 29 -6.711 1.658 -2.658 1.00 0.00 O ATOM 0 H TYR A 29 -2.333 5.756 2.812 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.807 3.150 2.555 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.649 5.441 1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.259 5.518 0.671 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.878 3.284 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.629 4.519 0.890 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.087 1.902 -2.472 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.836 3.134 -0.776 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.677 1.739 -2.512 1.00 0.00 H new ATOM 435 N CYS A 30 -1.851 1.935 1.642 1.00 0.00 N ATOM 436 CA CYS A 30 -0.769 1.184 0.941 1.00 0.00 C ATOM 437 C CYS A 30 -1.371 0.138 0.000 1.00 0.00 C ATOM 438 O CYS A 30 -1.927 -0.852 0.431 1.00 0.00 O ATOM 439 CB CYS A 30 0.029 0.500 2.052 1.00 0.00 C ATOM 440 SG CYS A 30 1.360 1.595 2.603 1.00 0.00 S ATOM 0 H CYS A 30 -2.391 1.393 2.316 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.145 1.840 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.626 0.258 2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.444 -0.440 1.690 1.00 0.00 H new ATOM 0 HG CYS A 30 2.457 0.911 2.737 1.00 0.00 H new ATOM 445 N ARG A 31 -1.257 0.344 -1.285 1.00 0.00 N ATOM 446 CA ARG A 31 -1.816 -0.648 -2.247 1.00 0.00 C ATOM 447 C ARG A 31 -0.850 -1.827 -2.391 1.00 0.00 C ATOM 448 O ARG A 31 0.167 -1.731 -3.048 1.00 0.00 O ATOM 449 CB ARG A 31 -1.950 0.100 -3.577 1.00 0.00 C ATOM 450 CG ARG A 31 -2.137 -0.909 -4.714 1.00 0.00 C ATOM 451 CD ARG A 31 -3.207 -1.931 -4.321 1.00 0.00 C ATOM 452 NE ARG A 31 -4.468 -1.146 -4.218 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.621 -1.737 -4.377 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.690 -3.040 -4.397 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.706 -1.025 -4.518 1.00 0.00 N ATOM 0 H ARG A 31 -0.803 1.153 -1.708 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.774 -1.048 -1.916 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.799 0.782 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.062 0.706 -3.757 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.431 -0.393 -5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.195 -1.416 -4.923 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.293 -2.720 -5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.964 -2.413 -3.374 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.431 -0.145 -4.023 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.843 -3.597 -4.288 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.591 -3.501 -4.521 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.653 -0.006 -4.504 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.607 -1.487 -4.642 1.00 0.00 H new ATOM 469 N CYS A 32 -1.159 -2.936 -1.779 1.00 0.00 N ATOM 470 CA CYS A 32 -0.254 -4.118 -1.879 1.00 0.00 C ATOM 471 C CYS A 32 -0.469 -4.838 -3.211 1.00 0.00 C ATOM 472 O CYS A 32 -1.381 -4.533 -3.953 1.00 0.00 O ATOM 473 CB CYS A 32 -0.652 -5.024 -0.710 1.00 0.00 C ATOM 474 SG CYS A 32 -0.311 -4.178 0.853 1.00 0.00 S ATOM 0 H CYS A 32 -1.997 -3.076 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 32 0.798 -3.836 -1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.710 -5.276 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.097 -5.961 -0.757 1.00 0.00 H new ATOM 0 HG CYS A 32 0.717 -4.728 1.429 1.00 0.00 H new ATOM 479 N GLU A 33 0.364 -5.794 -3.520 1.00 0.00 N ATOM 480 CA GLU A 33 0.205 -6.533 -4.803 1.00 0.00 C ATOM 481 C GLU A 33 -0.902 -7.581 -4.665 1.00 0.00 C ATOM 482 O GLU A 33 -0.892 -8.396 -3.764 1.00 0.00 O ATOM 483 CB GLU A 33 1.563 -7.197 -5.049 1.00 0.00 C ATOM 484 CG GLU A 33 1.406 -8.341 -6.055 1.00 0.00 C ATOM 485 CD GLU A 33 2.789 -8.795 -6.529 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.451 -9.492 -5.777 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.162 -8.438 -7.633 1.00 0.00 O ATOM 0 H GLU A 33 1.147 -6.095 -2.939 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.078 -5.882 -5.631 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.274 -6.463 -5.427 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.967 -7.578 -4.111 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.876 -9.175 -5.595 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.808 -8.013 -6.905 1.00 0.00 H new ATOM 494 N VAL A 34 -1.862 -7.561 -5.550 1.00 0.00 N ATOM 495 CA VAL A 34 -2.974 -8.549 -5.467 1.00 0.00 C ATOM 496 C VAL A 34 -2.442 -9.963 -5.718 1.00 0.00 C ATOM 497 O VAL A 34 -3.101 -10.944 -5.433 1.00 0.00 O ATOM 498 CB VAL A 34 -3.958 -8.139 -6.565 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.266 -8.909 -6.389 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.242 -6.638 -6.465 1.00 0.00 C ATOM 0 H VAL A 34 -1.924 -6.903 -6.327 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.446 -8.557 -4.485 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.525 -8.365 -7.540 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.968 -8.618 -7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.070 -9.979 -6.457 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.694 -8.680 -5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.943 -6.347 -7.248 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.674 -6.414 -5.490 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.312 -6.083 -6.587 1.00 0.00 H new ATOM 510 N GLY A 35 -1.255 -10.075 -6.246 1.00 0.00 N ATOM 511 CA GLY A 35 -0.679 -11.425 -6.512 1.00 0.00 C ATOM 512 C GLY A 35 -0.380 -12.124 -5.184 1.00 0.00 C ATOM 513 O GLY A 35 -0.173 -13.320 -5.134 1.00 0.00 O ATOM 0 H GLY A 35 -0.658 -9.290 -6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.378 -12.021 -7.099 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.234 -11.333 -7.100 1.00 0.00 H new ATOM 517 N TYR A 36 -0.355 -11.387 -4.106 1.00 0.00 N ATOM 518 CA TYR A 36 -0.072 -12.012 -2.781 1.00 0.00 C ATOM 519 C TYR A 36 -1.332 -12.686 -2.243 1.00 0.00 C ATOM 520 O TYR A 36 -2.410 -12.514 -2.778 1.00 0.00 O ATOM 521 CB TYR A 36 0.341 -10.853 -1.878 1.00 0.00 C ATOM 522 CG TYR A 36 1.835 -10.877 -1.702 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.407 -11.715 -0.740 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.649 -10.067 -2.501 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.794 -11.743 -0.578 1.00 0.00 C ATOM 526 CE2 TYR A 36 4.039 -10.094 -2.338 1.00 0.00 C ATOM 527 CZ TYR A 36 4.611 -10.934 -1.375 1.00 0.00 C ATOM 528 OH TYR A 36 5.982 -10.963 -1.213 1.00 0.00 O ATOM 0 H TYR A 36 -0.518 -10.380 -4.085 1.00 0.00 H new ATOM 0 HA TYR A 36 0.701 -12.778 -2.839 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.029 -9.905 -2.316 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.153 -10.935 -0.910 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.778 -12.339 -0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.205 -9.421 -3.244 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.237 -12.391 0.164 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.669 -9.469 -2.953 1.00 0.00 H new ATOM 0 HH TYR A 36 6.412 -11.085 -2.085 1.00 0.00 H new ATOM 538 N THR A 37 -1.218 -13.454 -1.192 1.00 0.00 N ATOM 539 CA THR A 37 -2.437 -14.124 -0.654 1.00 0.00 C ATOM 540 C THR A 37 -2.961 -13.383 0.577 1.00 0.00 C ATOM 541 O THR A 37 -3.605 -13.957 1.432 1.00 0.00 O ATOM 542 CB THR A 37 -1.984 -15.528 -0.281 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.114 -16.311 0.074 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.019 -15.449 0.900 1.00 0.00 C ATOM 0 H THR A 37 -0.350 -13.644 -0.691 1.00 0.00 H new ATOM 0 HA THR A 37 -3.250 -14.136 -1.380 1.00 0.00 H new ATOM 0 HB THR A 37 -1.480 -15.990 -1.130 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.696 -15.794 0.670 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.692 -16.453 1.170 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.153 -14.848 0.623 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.522 -14.990 1.751 1.00 0.00 H new ATOM 552 N GLY A 38 -2.693 -12.112 0.674 1.00 0.00 N ATOM 553 CA GLY A 38 -3.180 -11.336 1.847 1.00 0.00 C ATOM 554 C GLY A 38 -3.182 -9.847 1.505 1.00 0.00 C ATOM 555 O GLY A 38 -2.515 -9.411 0.587 1.00 0.00 O ATOM 0 H GLY A 38 -2.157 -11.576 -0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.185 -11.659 2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.541 -11.521 2.710 1.00 0.00 H new ATOM 559 N VAL A 39 -3.920 -9.057 2.237 1.00 0.00 N ATOM 560 CA VAL A 39 -3.952 -7.594 1.951 1.00 0.00 C ATOM 561 C VAL A 39 -2.781 -6.905 2.654 1.00 0.00 C ATOM 562 O VAL A 39 -2.930 -5.862 3.259 1.00 0.00 O ATOM 563 CB VAL A 39 -5.283 -7.107 2.520 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.260 -7.219 4.046 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.503 -5.645 2.120 1.00 0.00 C ATOM 0 H VAL A 39 -4.501 -9.360 3.019 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.864 -7.374 0.887 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.093 -7.720 2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.210 -6.871 4.451 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.103 -8.259 4.332 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.451 -6.607 4.444 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.453 -5.296 2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.692 -5.033 2.516 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.521 -5.564 1.033 1.00 0.00 H new ATOM 575 N ARG A 40 -1.619 -7.493 2.587 1.00 0.00 N ATOM 576 CA ARG A 40 -0.433 -6.893 3.257 1.00 0.00 C ATOM 577 C ARG A 40 0.848 -7.262 2.498 1.00 0.00 C ATOM 578 O ARG A 40 1.941 -7.085 2.995 1.00 0.00 O ATOM 579 CB ARG A 40 -0.440 -7.514 4.654 1.00 0.00 C ATOM 580 CG ARG A 40 0.714 -6.943 5.486 1.00 0.00 C ATOM 581 CD ARG A 40 1.440 -8.060 6.249 1.00 0.00 C ATOM 582 NE ARG A 40 1.453 -9.246 5.344 1.00 0.00 N ATOM 583 CZ ARG A 40 1.223 -10.433 5.832 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.958 -10.892 6.809 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.257 -11.162 5.345 1.00 0.00 N ATOM 0 H ARG A 40 -1.440 -8.368 2.094 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.468 -5.804 3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.391 -7.310 5.147 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.345 -8.597 4.580 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.417 -6.425 4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.330 -6.205 6.190 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.455 -7.758 6.508 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.927 -8.289 7.183 1.00 0.00 H new ATOM 0 HE ARG A 40 1.641 -9.129 4.348 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.713 -10.322 7.191 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.777 -11.821 7.190 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.318 -10.803 4.583 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.077 -12.091 5.726 1.00 0.00 H new ATOM 599 N CYS A 41 0.716 -7.766 1.293 1.00 0.00 N ATOM 600 CA CYS A 41 1.915 -8.156 0.480 1.00 0.00 C ATOM 601 C CYS A 41 3.073 -8.585 1.386 1.00 0.00 C ATOM 602 O CYS A 41 3.903 -7.786 1.772 1.00 0.00 O ATOM 603 CB CYS A 41 2.293 -6.912 -0.334 1.00 0.00 C ATOM 604 SG CYS A 41 2.383 -5.459 0.743 1.00 0.00 S ATOM 0 H CYS A 41 -0.180 -7.926 0.833 1.00 0.00 H new ATOM 0 HA CYS A 41 1.697 -9.005 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.253 -7.069 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.556 -6.746 -1.120 1.00 0.00 H new ATOM 0 HG CYS A 41 1.537 -4.562 0.333 1.00 0.00 H new ATOM 609 N GLU A 42 3.131 -9.841 1.731 1.00 0.00 N ATOM 610 CA GLU A 42 4.231 -10.321 2.615 1.00 0.00 C ATOM 611 C GLU A 42 4.480 -11.814 2.393 1.00 0.00 C ATOM 612 O GLU A 42 5.604 -12.274 2.424 1.00 0.00 O ATOM 613 CB GLU A 42 3.742 -10.069 4.039 1.00 0.00 C ATOM 614 CG GLU A 42 4.859 -10.397 5.031 1.00 0.00 C ATOM 615 CD GLU A 42 4.933 -9.302 6.096 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.700 -8.153 5.754 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.222 -9.629 7.235 1.00 0.00 O ATOM 0 H GLU A 42 2.465 -10.556 1.439 1.00 0.00 H new ATOM 0 HA GLU A 42 5.171 -9.808 2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.437 -9.029 4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.865 -10.682 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.671 -11.363 5.500 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.812 -10.476 4.509 1.00 0.00 H new ATOM 624 N HIS A 43 3.445 -12.579 2.164 1.00 0.00 N ATOM 625 CA HIS A 43 3.653 -14.037 1.938 1.00 0.00 C ATOM 626 C HIS A 43 2.971 -14.505 0.641 1.00 0.00 C ATOM 627 O HIS A 43 1.774 -14.340 0.436 1.00 0.00 O ATOM 628 CB HIS A 43 3.053 -14.734 3.161 1.00 0.00 C ATOM 629 CG HIS A 43 1.629 -14.300 3.358 1.00 0.00 C ATOM 630 ND1 HIS A 43 1.077 -13.093 3.709 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.566 -15.173 3.208 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.308 -13.215 3.777 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.561 -14.489 3.465 1.00 0.00 N flip ATOM 0 H HIS A 43 2.477 -12.261 2.124 1.00 0.00 H new ATOM 0 HA HIS A 43 4.710 -14.274 1.821 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.097 -15.815 3.030 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.639 -14.496 4.048 1.00 0.00 H new ATOM 0 HD1 HIS A 43 1.602 -12.238 3.892 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.631 -16.216 2.934 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.023 -12.446 4.028 1.00 0.00 H new ATOM 641 N PHE A 44 3.744 -15.099 -0.230 1.00 0.00 N ATOM 642 CA PHE A 44 3.196 -15.609 -1.518 1.00 0.00 C ATOM 643 C PHE A 44 2.749 -17.060 -1.331 1.00 0.00 C ATOM 644 O PHE A 44 3.513 -17.987 -1.515 1.00 0.00 O ATOM 645 CB PHE A 44 4.367 -15.523 -2.500 1.00 0.00 C ATOM 646 CG PHE A 44 3.925 -15.980 -3.870 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.138 -15.142 -4.669 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.307 -17.242 -4.343 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.732 -15.566 -5.940 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.901 -17.665 -5.614 1.00 0.00 C ATOM 651 CZ PHE A 44 3.114 -16.827 -6.412 1.00 0.00 C ATOM 0 H PHE A 44 4.744 -15.253 -0.100 1.00 0.00 H new ATOM 0 HA PHE A 44 2.333 -15.045 -1.872 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.736 -14.499 -2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.193 -16.142 -2.150 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.844 -14.169 -4.305 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.915 -17.888 -3.727 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.124 -14.920 -6.556 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.195 -18.638 -5.979 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.801 -17.154 -7.393 1.00 0.00 H new ATOM 661 N PHE A 45 1.520 -17.260 -0.949 1.00 0.00 N ATOM 662 CA PHE A 45 1.017 -18.644 -0.726 1.00 0.00 C ATOM 663 C PHE A 45 1.016 -19.430 -2.045 1.00 0.00 C ATOM 664 O PHE A 45 1.025 -20.645 -2.054 1.00 0.00 O ATOM 665 CB PHE A 45 -0.399 -18.437 -0.168 1.00 0.00 C ATOM 666 CG PHE A 45 -1.408 -19.318 -0.877 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.057 -18.853 -2.026 1.00 0.00 C ATOM 668 CD2 PHE A 45 -1.690 -20.597 -0.382 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.991 -19.666 -2.681 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.623 -21.410 -1.036 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.273 -20.944 -2.187 1.00 0.00 C ATOM 0 H PHE A 45 0.838 -16.521 -0.781 1.00 0.00 H new ATOM 0 HA PHE A 45 1.635 -19.228 -0.044 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.407 -18.659 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.686 -17.391 -0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.838 -17.867 -2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.188 -20.956 0.504 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.493 -19.306 -3.567 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.842 -22.396 -0.654 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.992 -21.572 -2.693 1.00 0.00 H new ATOM 681 N LEU A 46 1.004 -18.747 -3.157 1.00 0.00 N ATOM 682 CA LEU A 46 1.001 -19.461 -4.467 1.00 0.00 C ATOM 683 C LEU A 46 2.418 -19.917 -4.824 1.00 0.00 C ATOM 684 O LEU A 46 3.213 -20.082 -3.913 1.00 0.00 O ATOM 685 CB LEU A 46 0.493 -18.437 -5.483 1.00 0.00 C ATOM 686 CG LEU A 46 -1.001 -18.196 -5.264 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.341 -16.745 -5.610 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.805 -19.136 -6.164 1.00 0.00 C ATOM 689 OXT LEU A 46 2.683 -20.096 -6.001 1.00 0.00 O ATOM 0 H LEU A 46 0.996 -17.729 -3.216 1.00 0.00 H new ATOM 0 HA LEU A 46 0.376 -20.354 -4.447 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.042 -17.501 -5.377 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.669 -18.797 -6.497 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.251 -18.388 -4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.406 -16.574 -5.454 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.768 -16.074 -4.970 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.092 -16.552 -6.653 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.870 -18.965 -6.009 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.555 -18.943 -7.207 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.564 -20.170 -5.918 1.00 0.00 H new TER 701 LEU A 46